N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 711918
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(CCC(C(=O)NCC2(c3ccc(cc3)F)COCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c1-15(2)23-10-7-16(8-11-23)19(24)22-13-20(9-12-25-14-20)17-3-5-18(21)6-4-17/h3-6,15-16H,7-14H2,1-2H3,(H,22,24)
• InChIKey: JQKMPIJALTWGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-isopropylpiperidine-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.23148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1333344
• LogD (pH = 7.4): 0.18311755
• Log P: 2.241029
• 摩尔折射率: 97.5043 cm^3
• 极化性: 37.7339 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5